ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
7114
7115
7116
7117
7118
7119
7120
...
10445
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Ru/0001 2415-2313	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	22-Apr-2024	/MASnI3/orthorhombic/PBE SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-209.55126155; eV
	22-Apr-2024	/MASnI3/tetragonal/PBE SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-209.47039959; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_138 disp_138	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61707371; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_107 disp_107	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61559936; eV
	18-Jun-2024	/Transition_states/Ru/0001 2522-1312+1212	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	DFT	-	-366.08873867; eV
	25-Jun-2024	/Intermediates/Au/100 CH_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/pd/111 pd-4aZd-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-332.18538884; eV
	16-Jan-2026	/FG_dataset/amidines/pd/111 pd-4aZe-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-332.35194716; eV
	16-Jan-2026	/FG_dataset/group3S/ni/111 ni-12S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-272.98053935; eV

Results 71161-71170 of 104445 (Search time: 0.041 seconds).